diff --git a/ADR/2021_03_17_new_data_processing.png b/ADR/2021_03_17_new_data_processing.png
deleted file mode 100644
index 5ef8001080008055d489c47286adb02306e96603..0000000000000000000000000000000000000000
Binary files a/ADR/2021_03_17_new_data_processing.png and /dev/null differ
diff --git a/ADR/2021_04_30_v11_graph_data_model.png b/ADR/2021_04_30_v11_graph_data_model.png
deleted file mode 100644
index a398991f92596d9504b8306d5665d6eed427995c..0000000000000000000000000000000000000000
Binary files a/ADR/2021_04_30_v11_graph_data_model.png and /dev/null differ
diff --git a/ADR/2021_05_06_data_management.png b/ADR/2021_05_06_data_management.png
deleted file mode 100644
index ae07ba7ee2f0ec97fedfc2a104365127b66e37a1..0000000000000000000000000000000000000000
Binary files a/ADR/2021_05_06_data_management.png and /dev/null differ
diff --git a/ADR/2021_06_11_novel_dataproc_system.png b/ADR/2021_06_11_novel_dataproc_system.png
new file mode 100644
index 0000000000000000000000000000000000000000..7acdb042d3fee08a19d43ff07092db7c321748b4
Binary files /dev/null and b/ADR/2021_06_11_novel_dataproc_system.png differ
diff --git a/ADR/2021_06_11_old_dataproc_system.png b/ADR/2021_06_11_old_dataproc_system.png
new file mode 100644
index 0000000000000000000000000000000000000000..939e740283606c089a16db5c30676be5889a33a7
Binary files /dev/null and b/ADR/2021_06_11_old_dataproc_system.png differ
diff --git a/ADR/2021_06_11_v12_graph_data_model.png b/ADR/2021_06_11_v12_graph_data_model.png
new file mode 100644
index 0000000000000000000000000000000000000000..a93cbba84e8d9e997664f924f1b5d53c461efbf9
Binary files /dev/null and b/ADR/2021_06_11_v12_graph_data_model.png differ
diff --git a/data/pipedream_summary.json b/data/pipedream_summary.json
old mode 100755
new mode 100644
index 2a2313c096e2a67bbb6305f094c801a567bf9e1f..91c847436c784b4031d9ac07d937357df826bbb3
--- a/data/pipedream_summary.json
+++ b/data/pipedream_summary.json
@@ -97,6 +97,7 @@
}
}
},
+
"dataprocessing" : {
"datatype" : "images",
"referencedata" : {
@@ -210,6 +211,7 @@
}
}
},
+
"refinement" : {
"Cycles" : {
"2" : {
diff --git a/data/pipedream_summary_original.json b/data/pipedream_summary_original.json
new file mode 100755
index 0000000000000000000000000000000000000000..91c847436c784b4031d9ac07d937357df826bbb3
--- /dev/null
+++ b/data/pipedream_summary_original.json
@@ -0,0 +1,271 @@
+{
+ "GPhL_pipedream" : {
+ "command" : "pipedream -nthreads 6 -rhofit /crimsXdata/CRIMS-ARCHITECTURE/REFERENCE-MODELS/merck/2020/20201001_proxima1/cifs/1_c617989dstructure.cif -xyzin /crimsXdata/CRIMS-ARCHITECTURE/REFERENCE-MODELS/merck/2020/20201001_proxima1/pded-20201001-px1-894d59aa/pipedream-phenix-raph-0e66e23c/apo_model.pdb -hklref /crimsXdata/CRIMS-ARCHITECTURE/REFERENCE-MODELS/merck/2020/20201001_proxima1/pded-20201001-px1-894d59aa/pipedream-phenix-raph-0e66e23c/apo_model.mtz -rhothorough -postthorough -h5master P-41312/X-33483/D-3120/PDEd-CD028448_C7-4_MSC2355255A-1_1_master.h5 -d /crimsXdata/CRIMS-ARCHITECTURE/DATA-PROCESSING/merck/2020/20201001_proxima1/P-41312/X-33483/D-3120_pipedream4",
+ "jsonversion" : "0.0.1",
+ "runby" : "crimsrobot : inext1 : 16:50:18 on Wed Mar 17 2021",
+ "runfrom" : "/crimsXdata/CRIMS-ARCHITECTURE/IMAGES/merck/2020/20201001_proxima1",
+ "jobid" : "5fcfe238-cc8d-4466-8679-9a5136486bbb",
+ "output" : "/crimsXdata/CRIMS-ARCHITECTURE/IMAGES/merck/2020/20201001_proxima1//crimsXdata/CRIMS-ARCHITECTURE/DATA-PROCESSING/merck/2020/20201001_proxima1/P-41312/X-33483/D-3120_pipedream4",
+ "version" : "1.3.0 <2021-02-24>"
+ },
+ "ligandfitting" : {
+ "type" : "Rhofit",
+ "ligands" : {
+ "1" : {
+ "validationstatistics" : {
+ "ligandstatistics" : {
+ "1" : {
+ "ligandomin" : "1.00",
+ "mogulzbond" : "0.374",
+ "ligandbmin" : " 21.85",
+ "mogulring" : "0/4",
+ "moguldihe" : "0/6",
+ "ligandbavg" : "29.06",
+ "mogulangl" : "0/45",
+ "mogulbond" : "0/38",
+ "ligandbmax" : " 36.51",
+ "ligandid" : "LIG A4000",
+ "ligandomax" : "1.00",
+ "ligandcc" : "0.927",
+ "mogulzangl" : "0.550"
+ }
+ },
+ "molprobity" : {
+ "molprobitypercentile" : "(percentile: 49.7 N=48274, 1.80A+/-0.25A) ",
+ "ramaoutlierpercent" : "0.00",
+ "cbetadeviations" : "1",
+ "ramafavoredpercent" : 97.89,
+ "poorrotamers" : 6,
+ "rmsbonds" : 0.0123,
+ "rmsangles" : 1.54,
+ "clashpercentile" : "(percentile: 80.7 N=48931, 1.80A+/-0.25A) ",
+ "poorrotamerspercent" : 4.51,
+ "clashscore" : 2.34,
+ "ramafavored" : "139",
+ "molprobityscore" : 1.54,
+ "ramaoutliers" : "0"
+ }
+ },
+ "solutions" : {
+ "1" : {
+ "closecontacts" : "",
+ "chain" : "A",
+ "contactscore" : "0.1",
+ "ligandstrain" : "10.6",
+ "poorfit" : "0/34",
+ "output" : "Hit_00_00_000.pdb",
+ "correlationcoefficient" : "0.7959",
+ "rhofitscore" : "-1782.7"
+ }
+ },
+ "postrefinement" : {
+ "cycles" : {
+ "0" : {
+ "WilsonB" : "18.84",
+ "Rfree" : 0.255206,
+ "MeanB" : "25.54",
+ "type" : "BUSTER",
+ "step" : "initial",
+ "RMSbonds" : 0.00802735,
+ "RMSangles" : 0.969623,
+ "R" : 0.209836
+ },
+ "2" : {
+ "R" : 0.201638,
+ "RMSangles" : 0.978341,
+ "step" : "final",
+ "RMSbonds" : 0.00811111,
+ "MeanB" : "26.41",
+ "type" : "BUSTER",
+ "WilsonB" : "18.84",
+ "Rfree" : 0.247927,
+ "WatersPresent" : "155"
+ },
+ "1" : {
+ "Rfree" : 0.253958,
+ "WilsonB" : "18.84",
+ "step" : "refinement",
+ "RMSbonds" : 0.00802904,
+ "MeanB" : "25.89",
+ "type" : "BUSTER",
+ "RMSangles" : 0.969742,
+ "R" : 0.207245
+ }
+ }
+ },
+ "id" : "1_c617989dstructure"
+ }
+ }
+ },
+
+ "dataprocessing" : {
+ "datatype" : "images",
+ "referencedata" : {
+ "cell" : {
+ "gamma" : "120.000",
+ "a" : "55.601",
+ "alpha" : "90.000",
+ "b" : "55.601",
+ "beta" : "90.000",
+ "c" : "115.008"
+ },
+ "symmetry" : "154"
+ },
+ "processingtype" : "autoPROC",
+ "processingdata" : {
+ "AutoProcscaling" : {
+ "recordTimeStamp" : "2021-03-17 18:27:53",
+ "resolutionEllipsoidAxis13" : ".00000",
+ "resolutionEllipsoidAxis33" : "1.00000",
+ "resolutionEllipsoidAxis23" : ".00000",
+ "resolutionEllipsoidValue2" : "2.42300",
+ "resolutionEllipsoidAxis21" : ".00000",
+ "resolutionEllipsoidAxis31" : ".00000",
+ "resolutionEllipsoidAxis22" : "1.00000",
+ "resolutionEllipsoidAxis32" : ".00000",
+ "resolutionEllipsoidValue3" : "1.75600",
+ "resolutionEllipsoidAxis12" : ".00000",
+ "resolutionEllipsoidValue1" : "2.42300",
+ "resolutionEllipsoidAxis11" : "1.00000"
+ },
+ "AutoProcScalingStatistics" : {
+ "innerShell" : {
+ "multiplicity" : "8.2",
+ "resolutionLimitLow" : "48.263",
+ "rMeasWithinIPlusIMinus" : ".114",
+ "DanoOverSigDano" : ".640",
+ "completenessSpherical" : "100.0",
+ "nTotalUniqueObservations" : "547",
+ "rMerge" : ".101",
+ "rPimWithinIPlusIMinus" : ".051",
+ "anomalousCompletenessEllipsoidal" : "100.0",
+ "nTotalObservations" : "4474",
+ "completenessEllipsoidal" : "100.0",
+ "anomalousCompleteness" : "100.0",
+ "anomalousMultiplicity" : "4.9",
+ "resolutionLimitHigh" : "6.241",
+ "completeness" : "100.0",
+ "ccHalf" : "0.990",
+ "rPimAllIPlusIMinus" : ".038",
+ "meanIOverSigI" : "15.4",
+ "anomalousCompletenessSpherical" : "100.0",
+ "ccAnomalous" : "-0.081",
+ "rMeasAllIPlusIMinus" : ".108"
+ },
+ "overall" : {
+ "nTotalObservations" : "104256",
+ "completenessEllipsoidal" : "91.2",
+ "anomalousMultiplicity" : "5.3",
+ "anomalousCompleteness" : "90.9",
+ "resolutionLimitHigh" : "1.796",
+ "completeness" : "91.2",
+ "ccHalf" : "0.991",
+ "rPimAllIPlusIMinus" : ".103",
+ "meanIOverSigI" : "6.7",
+ "ccAnomalous" : "-0.035",
+ "anomalousCompletenessSpherical" : "50.0",
+ "rMeasAllIPlusIMinus" : ".328",
+ "resolutionLimitLow" : "48.263",
+ "multiplicity" : "9.9",
+ "rMeasWithinIPlusIMinus" : ".355",
+ "DanoOverSigDano" : ".760",
+ "completenessSpherical" : "52.7",
+ "nTotalUniqueObservations" : "10546",
+ "rMerge" : ".311",
+ "rPimWithinIPlusIMinus" : ".151",
+ "anomalousCompletenessEllipsoidal" : "90.9"
+ },
+ "outerShell" : {
+ "DanoOverSigDano" : ".758",
+ "completenessSpherical" : "8.8",
+ "rMerge" : "1.874",
+ "nTotalUniqueObservations" : "525",
+ "rPimWithinIPlusIMinus" : ".693",
+ "anomalousCompletenessEllipsoidal" : "75.5",
+ "multiplicity" : "13.9",
+ "resolutionLimitLow" : "2.027",
+ "rMeasWithinIPlusIMinus" : "1.965",
+ "ccHalf" : "0.635",
+ "rPimAllIPlusIMinus" : ".513",
+ "meanIOverSigI" : "1.7",
+ "anomalousCompletenessSpherical" : "7.3",
+ "ccAnomalous" : "-0.023",
+ "rMeasAllIPlusIMinus" : "1.945",
+ "nTotalObservations" : "7322",
+ "completenessEllipsoidal" : "76.8",
+ "anomalousCompleteness" : "75.5",
+ "anomalousMultiplicity" : "8.0",
+ "resolutionLimitHigh" : "1.796",
+ "completeness" : "76.8"
+ }
+ },
+ "AutoProc" : {
+ "refinedCell_beta" : "90.000",
+ "refinedCell_b" : "55.729",
+ "wavelength" : ".97856",
+ "refinedCell_a" : "55.729",
+ "refinedCell_alpha" : "90.000",
+ "spaceGroup" : "P 32 2 1",
+ "refinedCell_c" : "115.250",
+ "refinedCell_gamma" : "120.000"
+ }
+ }
+ },
+
+ "refinement" : {
+ "Cycles" : {
+ "2" : {
+ "R" : 0.219373,
+ "RMSangles" : 0.986999,
+ "RMSbonds" : 0.00849398,
+ "step" : "final",
+ "type" : "BUSTER",
+ "MeanB" : "25.54",
+ "Rfree" : 0.262637,
+ "WilsonB" : "18.84",
+ "WatersPresent" : "121"
+ },
+ "0" : {
+ "WilsonB" : "",
+ "Rfree" : 0.312092,
+ "MeanB" : "",
+ "type" : "BUSTER",
+ "RMSbonds" : 0.0103442,
+ "step" : "initial",
+ "R" : 0.318089,
+ "RMSangles" : 1.03551
+ },
+ "1" : {
+ "R" : 0.263322,
+ "RMSangles" : "0.956230",
+ "type" : "BUSTER",
+ "MeanB" : "21.61",
+ "RMSbonds" : 0.00799684,
+ "step" : "refinement",
+ "WilsonB" : "18.84",
+ "Rfree" : 0.297255
+ },
+ "3" : {
+ "R" : "0.228701",
+ "RMSangles" : "0.971963",
+ "MeanB" : "25.54",
+ "type" : "BUSTER",
+ "RMSbonds" : "0.00794350",
+ "step" : "ligand-detection",
+ "WatersPresent" : "121",
+ "Rfree" : "0.272720",
+ "WilsonB" : "18.84"
+ }
+ },
+ "models" : {
+ "1" : {
+ "number" : 1,
+ "LMRscore" : "33.1",
+ "modelname" : "apo"
+ }
+ },
+ "selectedmodel" : "/crimsXdata/CRIMS-ARCHITECTURE/REFERENCE-MODELS/merck/2020/20201001_proxima1/pded-20201001-px1-894d59aa/pipedream-phenix-raph-0e66e23c/apo_model.pdb",
+ "refinementprotocol" : "Default"
+ }
+}
+
diff --git a/data/pipedream_summary_updated.json b/data/pipedream_summary_v0.json
similarity index 100%
rename from data/pipedream_summary_updated.json
rename to data/pipedream_summary_v0.json
diff --git a/data/pipedream_summary_v1.json b/data/pipedream_summary_v1.json
new file mode 100644
index 0000000000000000000000000000000000000000..b1d3b2e3ba1f0fe99feb265d0cbf87eb1bc14099
--- /dev/null
+++ b/data/pipedream_summary_v1.json
@@ -0,0 +1,226 @@
+{
+ "terminationstatus" : "COMPLETED",
+ "dataprocessing" : {
+ "processingtype" : "unknown",
+ "inputdata" : {
+ "symmetry" : 4,
+ "reslo" : 79.1579,
+ "reshigh" : 2.1,
+ "cell" : {
+ "b" : 102.483,
+ "gamma" : 90,
+ "alpha" : 90,
+ "a" : 81.417,
+ "beta" : 103.529,
+ "c" : 100.186
+ }
+ },
+ "referencedata" : {
+ "cell" : {
+ "alpha" : 90,
+ "b" : 104.592,
+ "gamma" : 90,
+ "beta" : 104.502,
+ "c" : 100.155,
+ "a" : 82.155
+ },
+ "symmetry" : 4
+ },
+ "datatype" : "mtz"
+ },
+ "refinement" : {
+ "selectedmodel" : "input.pdb",
+ "models" : [
+ {
+ "number" : 1,
+ "modelname" : "input",
+ "LMRscore" : 34.9
+ }
+ ],
+ "Cycles" : [
+ {
+ "MeanB" : null,
+ "type" : "BUSTER",
+ "Rfree" : 0.326096,
+ "cycle_number" : 0,
+ "WilsonB" : null,
+ "RMSangles" : 1.62975,
+ "RMSbonds" : 0.0212058,
+ "step" : "initial",
+ "R" : 0.313339
+ },
+ {
+ "RMSbonds" : 0.00813045,
+ "step" : "refinement",
+ "R" : 0.233972,
+ "MeanB" : 41.88,
+ "type" : "BUSTER",
+ "Rfree" : 0.261926,
+ "cycle_number" : 1,
+ "WilsonB" : 41.16,
+ "RMSangles" : 0.996004
+ },
+ {
+ "R" : 0.215617,
+ "step" : "final",
+ "RMSbonds" : 0.00873274,
+ "RMSangles" : 1.01997,
+ "WilsonB" : 41.16,
+ "cycle_number" : 2,
+ "type" : "BUSTER",
+ "WatersPresent" : 356,
+ "Rfree" : 0.239879,
+ "MeanB" : 44.48
+ }
+ ],
+ "refinementprotocol" : "Default"
+ },
+ "ligandfitting" : {
+ "type" : "Rhofit",
+ "ligands" : {
+ "1" : {
+ "postrefinement" : {
+ "cycles" : [
+ {
+ "RMSbonds" : 0.00846705,
+ "R" : 0.229566,
+ "step" : "initial",
+ "Rfree" : 0.255058,
+ "type" : "BUSTER",
+ "MeanB" : 44.48,
+ "RMSangles" : 1.00325,
+ "cycle_number" : 0,
+ "WilsonB" : 41.16
+ },
+ {
+ "RMSangles" : 0.999422,
+ "WilsonB" : 41.16,
+ "cycle_number" : 1,
+ "Rfree" : 0.254364,
+ "WatersPresent" : 331,
+ "type" : "BUSTER",
+ "MeanB" : 42.99,
+ "R" : 0.225008,
+ "step" : "final",
+ "RMSbonds" : 0.00821026
+ }
+ ],
+ "deposition" : {
+ "depositioncoordinates" : "fff3/postrefine-grade-LIG/BUSTER_model.cif",
+ "depositionreflns" : "fff3/postrefine=grade-LIG/BUSTER_refln.cif"
+ }
+ },
+ "validationstatistics" : {
+ "ligandstatistics" : [
+ {
+ "ligandid" : "LIG A4000",
+ "ligandbavg" : 39.13,
+ "ligandomin" : 0.99,
+ "mogulring" : "0/4",
+ "mogulzbond" : 0.469,
+ "ligandomax" : 0.99,
+ "ligandbmin" : 34.24,
+ "mogulangl" : "0/90",
+ "moguldihe" : "2/25",
+ "ligandcc" : 0.937,
+ "mogulbond" : "0/66",
+ "ligandbmax" : 47.33,
+ "mogulzangl" : 0.698
+ },
+ {
+ "ligandbmax" : 63.93,
+ "mogulzangl" : 1.172,
+ "mogulbond" : "1/66",
+ "mogulangl" : "1/90",
+ "moguldihe" : "3/25",
+ "ligandcc" : 0.719,
+ "ligandomax" : 0.99,
+ "ligandbmin" : 44.19,
+ "mogulzbond" : 0.712,
+ "mogulring" : "0/4",
+ "ligandbavg" : 55.4,
+ "ligandid" : "LIG B4000",
+ "ligandomin" : 0.99
+ },
+ {
+ "ligandomin" : 0.99,
+ "ligandbavg" : 37.03,
+ "ligandid" : "LIG C4000",
+ "mogulring" : "0/4",
+ "mogulzbond" : 0.973,
+ "ligandbmin" : 29.59,
+ "ligandomax" : 0.99,
+ "ligandcc" : 0.907,
+ "moguldihe" : "2/25",
+ "mogulangl" : "0/90",
+ "mogulbond" : "1/66",
+ "mogulzangl" : 0.999,
+ "ligandbmax" : 52.99
+ }
+ ],
+ "molprobity" : {
+ "molprobitypercentile" : "(percentile: 53.7 N=46877, 2.10A+/-0.25A) ",
+ "rmsbonds" : 0.0115,
+ "cbetadeviations" : 6,
+ "ramafavoredpercent" : 97.29,
+ "ramaoutlierpercent" : 0.45,
+ "poorrotamers" : 38,
+ "clashscore" : 3.37,
+ "poorrotamerspercent" : 3.97,
+ "ramafavored" : 1076,
+ "ramaoutliers" : 5,
+ "clashpercentile" : "(percentile: 73.6 N=47431, 2.10A+/-0.25A) ",
+ "molprobityscore" : 1.72,
+ "rmsangles" : 1.61
+ }
+ },
+ "solutions" : [
+ {
+ "closecontacts" : "",
+ "rhofitscore" : -2673.4,
+ "chain" : "C",
+ "correlationcoefficient" : 0.7882,
+ "output" : "Hit_00_00_000.pdb",
+ "ligandstrain" : 41.4,
+ "poorfit" : "0/63",
+ "contactscore" : 2.1,
+ "solution_number" : 1
+ },
+ {
+ "chain" : "A",
+ "rhofitscore" : -2236.4,
+ "closecontacts" : "",
+ "correlationcoefficient" : 0.8155,
+ "output" : "Hit_01_00_000.pdb",
+ "ligandstrain" : 28.5,
+ "poorfit" : "0/63",
+ "contactscore" : 0.2,
+ "solution_number" : 2
+ },
+ {
+ "contactscore" : 1.3,
+ "solution_number" : 3,
+ "poorfit" : "15/63",
+ "output" : "Hit_02_00_000.pdb",
+ "correlationcoefficient" : 0.5826,
+ "ligandstrain" : 72.3,
+ "rhofitscore" : -1718.6,
+ "closecontacts" : "",
+ "chain" : "B"
+ }
+ ],
+ "id" : "grade-LIG"
+ }
+ }
+ },
+ "GPhL_pipedream" : {
+ "jobid" : "6e83d158-fd27-494a-aa45-90f0fad00432",
+ "command" : "pipedream -hklin 3i25.mtz -xyzin input.pdb -hklref 3nsh.mtz -v1 -nowateradd -keepwater -rhofit grade-LIG.cif -xclusters 3 -postquick -d fff3",
+ "jsonversion" : "0.0.3",
+ "runfrom" : "/.net/fs3/scratch_fs1/asharff/pipedream-tutorials/tutorial2",
+ "output" : "/.net/fs3/scratch_fs1/asharff/pipedream-tutorials/tutorial2/fff3",
+ "runby" : "asharff : escher : 11:25:10 on Thu Jun 10 2021",
+ "version" : "__VERSION__ <__DATE__>"
+ }
+}
+
diff --git a/dataproc/api/models/__pycache__/report_model.cpython-38.pyc b/dataproc/api/models/__pycache__/report_model.cpython-38.pyc
index b4977595651fa15e03ac633ce118f9b8af26dad2..84ba412042f43580b2c65074dea75ef6580622a8 100644
Binary files a/dataproc/api/models/__pycache__/report_model.cpython-38.pyc and b/dataproc/api/models/__pycache__/report_model.cpython-38.pyc differ
diff --git a/dataproc/api/models/report_model.py b/dataproc/api/models/report_model.py
index b530f3e29bd33314176295aaebe198fc6e86a9ba..fd9c1991859a696e5505d834e4c0532abb5edbac 100644
--- a/dataproc/api/models/report_model.py
+++ b/dataproc/api/models/report_model.py
@@ -65,19 +65,30 @@ class Report(StructuredNode):
rhofitscore=StringProperty()
# Refinement/Post-refinement report properties
- WilsonB=StringProperty()
- Rfree=IntegerProperty()
- MeanB=StringProperty()
- type=StringProperty()
- step=StringProperty()
- RMSbonds=IntegerProperty()
- RMSangles=IntegerProperty()
- R=IntegerProperty()
- WatersPresent=StringProperty()
- selectedmodel=StringProperty()
- refinementprotocol=StringProperty()
+ refinement_WilsonB=StringProperty()
+ refinement_Rfree=IntegerProperty()
+ refinement_MeanB=StringProperty()
+ refinement_type=StringProperty()
+ refinement_step=StringProperty()
+ refinement_RMSbonds=IntegerProperty()
+ refinement_RMSangles=IntegerProperty()
+ refinement_R=IntegerProperty()
+ refinement_WatersPresent=StringProperty()
+ refinement_selectedmodel=StringProperty()
+
+ # Refinement/Post-refinement report properties
+ postrefinement_WilsonB=StringProperty()
+ postrefinement_Rfree=IntegerProperty()
+ postrefinement_MeanB=StringProperty()
+ postrefinement_type=StringProperty()
+ postrefinement_step=StringProperty()
+ postrefinement_RMSbonds=IntegerProperty()
+ postrefinement_RMSangles=IntegerProperty()
+ postrefinement_R=IntegerProperty()
+ postrefinement_WatersPresent=StringProperty()
+ postrefinement_selectedmodel=StringProperty()
- # AutoPROC report properties (includes AutoProcscaling, AutoProcScalingStatistics and AutoProc (cf pipdream_summary.json))
+ # AutoProcscaling report properties
recordTimeStamp=StringProperty()
resolutionEllipsoidAxis13=StringProperty()
resolutionEllipsoidAxis33=StringProperty()
@@ -91,27 +102,75 @@ class Report(StructuredNode):
resolutionEllipsoidAxis12=StringProperty()
resolutionEllipsoidValue1=StringProperty()
resolutionEllipsoidAxis11=StringProperty()
- multiplicity=StringProperty()
- resolutionLimitLow=StringProperty()
- rMeasWithinIPlusIMinus=StringProperty()
- DanoOverSigDano=StringProperty()
- completenessSpherical=StringProperty()
- nTotalUniqueObservations=StringProperty()
- rMerge=StringProperty()
- rPimWithinIPlusIMinus=StringProperty()
- anomalousCompletenessEllipsoidal=StringProperty()
- nTotalObservations=StringProperty()
- completenessEllipsoidal=StringProperty()
- anomalousCompleteness=StringProperty()
- anomalousMultiplicity=StringProperty()
- resolutionLimitHigh=StringProperty()
- completeness=StringProperty()
- ccHalf=StringProperty()
- rPimAllIPlusIMinus=StringProperty()
- meanIOverSigI=StringProperty()
- anomalousCompletenessSpherical=StringProperty()
- ccAnomalous=StringProperty()
- rMeasAllIPlusIMinus=StringProperty()
+
+ # AutoProcScalingStatistics report properties (outerShell, innerShell, and overall)
+ outerShell_multiplicity=StringProperty()
+ outerShell_resolutionLimitLow=StringProperty()
+ outerShell_rMeasWithinIPlusIMinus=StringProperty()
+ outerShell_DanoOverSigDano=StringProperty()
+ outerShell_completenessSpherical=StringProperty()
+ outerShell_nTotalUniqueObservations=StringProperty()
+ outerShell_rMerge=StringProperty()
+ outerShell_rPimWithinIPlusIMinus=StringProperty()
+ outerShell_anomalousCompletenessEllipsoidal=StringProperty()
+ outerShell_nTotalObservations=StringProperty()
+ outerShell_completenessEllipsoidal=StringProperty()
+ outerShell_anomalousCompleteness=StringProperty()
+ outerShell_anomalousMultiplicity=StringProperty()
+ outerShell_resolutionLimitHigh=StringProperty()
+ outerShell_completeness=StringProperty()
+ outerShell_ccHalf=StringProperty()
+ outerShell_rPimAllIPlusIMinus=StringProperty()
+ outerShell_meanIOverSigI=StringProperty()
+ outerShell_anomalousCompletenessSpherical=StringProperty()
+ outerShell_ccAnomalous=StringProperty()
+ outerShell_rMeasAllIPlusIMinus=StringProperty()
+
+ innerShell_multiplicity=StringProperty()
+ innerShell_resolutionLimitLow=StringProperty()
+ innerShell_rMeasWithinIPlusIMinus=StringProperty()
+ innerShell_DanoOverSigDano=StringProperty()
+ innerShell_completenessSpherical=StringProperty()
+ innerShell_nTotalUniqueObservations=StringProperty()
+ innerShell_rMerge=StringProperty()
+ innerShell_rPimWithinIPlusIMinus=StringProperty()
+ innerShell_anomalousCompletenessEllipsoidal=StringProperty()
+ innerShell_nTotalObservations=StringProperty()
+ innerShell_completenessEllipsoidal=StringProperty()
+ innerShell_anomalousCompleteness=StringProperty()
+ innerShell_anomalousMultiplicity=StringProperty()
+ innerShell_resolutionLimitHigh=StringProperty()
+ innerShell_completeness=StringProperty()
+ innerShell_ccHalf=StringProperty()
+ innerShell_rPimAllIPlusIMinus=StringProperty()
+ innerShell_meanIOverSigI=StringProperty()
+ innerShell_anomalousCompletenessSpherical=StringProperty()
+ innerShell_ccAnomalous=StringProperty()
+ innerShell_rMeasAllIPlusIMinus=StringProperty()
+
+ overall_multiplicity=StringProperty()
+ overall_resolutionLimitLow=StringProperty()
+ overall_rMeasWithinIPlusIMinus=StringProperty()
+ overall_DanoOverSigDano=StringProperty()
+ overall_completenessSpherical=StringProperty()
+ overall_nTotalUniqueObservations=StringProperty()
+ overall_rMerge=StringProperty()
+ overall_rPimWithinIPlusIMinus=StringProperty()
+ overall_anomalousCompletenessEllipsoidal=StringProperty()
+ overall_nTotalObservations=StringProperty()
+ overall_completenessEllipsoidal=StringProperty()
+ overall_anomalousCompleteness=StringProperty()
+ overall_anomalousMultiplicity=StringProperty()
+ overall_resolutionLimitHigh=StringProperty()
+ overall_completeness=StringProperty()
+ overall_ccHalf=StringProperty()
+ overall_rPimAllIPlusIMinus=StringProperty()
+ overall_meanIOverSigI=StringProperty()
+ overall_anomalousCompletenessSpherical=StringProperty()
+ overall_ccAnomalous=StringProperty()
+ overall_rMeasAllIPlusIMinus=StringProperty()
+
+ # AutoProc
refinedCell_beta=StringProperty()
refinedCell_b=StringProperty()
wavelength=StringProperty()
@@ -121,7 +180,24 @@ class Report(StructuredNode):
refinedCell_c=StringProperty()
refinedCell_gamma=StringProperty()
- # Relationships
+ # Dataprocessing
+ datatype=StringProperty()
+ processingtype=StringProperty()
+ gamma=StringProperty()
+ a=StringProperty()
+ alpha=StringProperty()
+ b=StringProperty()
+ beta=StringProperty()
+ c=StringProperty()
+
+ # Refinement
+ number=IntegerProperty()
+ LMRscore=StringProperty()
+ modelname=StringProperty()
+ selectedmodel=StringProperty()
+ refinementprotocol=StringProperty()
+
+ # Relationships (to update)
is_statisticalreport=RelationshipTo(StatisticalReport, 'IS')
is_summaryout=RelationshipTo(SummaryOut, 'IS')
is_summaryhtml=RelationshipTo(SummaryHtml, 'IS')
@@ -181,17 +257,30 @@ class Report(StructuredNode):
'correlationcoefficient': self.correlationcoefficient,
'rhofitscore': self.rhofitscore,
- # Refinement/Post-refinement report properties
- 'WilsonB': self.WilsonB,
- 'Rfree': self.Rfree,
- 'MeanB': self.MeanB,
- 'type': self.type,
- 'step': self.step,
- 'RMSbonds': self.RMSbonds,
- 'RMSangles': self.RMSangles,
- 'R': self.R,
- 'WatersPresent': self.WatersPresent,
- 'selectedmodel': self.selectedmodel,
+ # Post-refinement report properties
+ 'postrefinement_WilsonB': self.postrefinement_WilsonB,
+ 'postrefinement_Rfree': self.postrefinement_Rfree,
+ 'postrefinement_MeanB': self.postrefinement_MeanB,
+ 'postrefinement_type': self.postrefinement_type,
+ 'postrefinement_step': self.postrefinement_step,
+ 'postrefinement_RMSbonds': self.postrefinement_RMSbonds,
+ 'postrefinement_RMSangles': self.postrefinement_RMSangles,
+ 'postrefinement_R': self.postrefinement_R,
+ 'postrefinement_WatersPresent': self.postrefinement_WatersPresent,
+ 'postrefinement_selectedmodel': self.postrefinement_selectedmodel,
+
+ # Refinement report properties
+ 'refinement_WilsonB': self.refinement_WilsonB,
+ 'refinement_Rfree': self.refinement_Rfree,
+ 'refinement_MeanB': self.refinement_MeanB,
+ 'refinement_type': self.refinement_type,
+ 'refinement_step': self.refinement_step,
+ 'refinement_RMSbonds': self.refinement_RMSbonds,
+ 'refinement_RMSangles': self.refinement_RMSangles,
+ 'refinement_R': self.refinement_R,
+ 'refinement_WatersPresent': self.refinement_WatersPresent,
+ 'refinement_selectedmodel': self.refinement_selectedmodel,
+
'refinementprotocol': self.refinementprotocol,
# AutoPROC report properties (includes AutoProcscaling, AutoProcScalingStatistics and AutoProc (cf pipdream_summary.json))
@@ -208,34 +297,95 @@ class Report(StructuredNode):
'resolutionEllipsoidAxis12': self.resolutionEllipsoidAxis12,
'resolutionEllipsoidValue1': self.resolutionEllipsoidValue1,
'resolutionEllipsoidAxis11': self.resolutionEllipsoidAxis11,
- 'multiplicity': self.multiplicity,
- 'resolutionLimitLow': self.resolutionLimitLow,
- 'rMeasWithinIPlusIMinus': self.rMeasWithinIPlusIMinus,
- 'DanoOverSigDano': self.DanoOverSigDano,
- 'completenessSpherical': self.completenessSpherical,
- 'nTotalUniqueObservations': self.nTotalUniqueObservations,
- 'rMerge': self.rMerge,
- 'rPimWithinIPlusIMinus': self.rPimWithinIPlusIMinus,
- 'anomalousCompletenessEllipsoidal': self.anomalousCompletenessEllipsoidal,
- 'nTotalObservations': self.nTotalObservations,
- 'completenessEllipsoidal': self.completenessEllipsoidal,
- 'anomalousCompleteness': self.anomalousCompleteness,
- 'anomalousMultiplicity': self.anomalousMultiplicity,
- 'resolutionLimitHigh': self.resolutionLimitHigh,
- 'completeness': self.completeness,
- 'ccHalf': self.ccHalf,
- 'rPimAllIPlusIMinus': self.rPimAllIPlusIMinus,
- 'meanIOverSigI': self.meanIOverSigI,
- 'anomalousCompletenessSpherical': self.anomalousCompletenessSpherical,
- 'ccAnomalous': self.ccAnomalous,
- 'rMeasAllIPlusIMinus': self.rMeasAllIPlusIMinus,
+
+ 'overall_multiplicity': self.overall_multiplicity,
+ 'overall_resolutionLimitLow': self.overall_resolutionLimitLow,
+ 'overall_rMeasWithinIPlusIMinus': self.overall_rMeasWithinIPlusIMinus,
+ 'overall_DanoOverSigDano': self.overall_DanoOverSigDano,
+ 'overall_completenessSpherical': self.overall_completenessSpherical,
+ 'overall_nTotalUniqueObservations': self.overall_nTotalUniqueObservations,
+ 'overall_rMerge': self.overall_rMerge,
+ 'overall_rPimWithinIPlusIMinus': self.overall_rPimWithinIPlusIMinus,
+ 'overall_anomalousCompletenessEllipsoidal': self.overall_anomalousCompletenessEllipsoidal,
+ 'overall_nTotalObservations': self.overall_nTotalObservations,
+ 'overall_completenessEllipsoidal': self.overall_completenessEllipsoidal,
+ 'overall_anomalousCompleteness': self.overall_anomalousCompleteness,
+ 'overall_anomalousMultiplicity': self.overall_anomalousMultiplicity,
+ 'overall_resolutionLimitHigh': self.overall_resolutionLimitHigh,
+ 'overall_completeness': self.overall_completeness,
+ 'overall_ccHalf': self.overall_ccHalf,
+ 'overall_rPimAllIPlusIMinus': self.overall_rPimAllIPlusIMinus,
+ 'overall_meanIOverSigI': self.overall_meanIOverSigI,
+ 'overall_anomalousCompletenessSpherical': self.overall_anomalousCompletenessSpherical,
+ 'overall_ccAnomalous': self.overall_ccAnomalous,
+ 'overall_rMeasAllIPlusIMinus': self.overall_rMeasAllIPlusIMinus,
+
+ 'outerShell_multiplicity': self.outerShell_multiplicity,
+ 'outerShell_resolutionLimitLow': self.outerShell_resolutionLimitLow,
+ 'outerShell_rMeasWithinIPlusIMinus': self.outerShell_rMeasWithinIPlusIMinus,
+ 'outerShell_DanoOverSigDano': self.outerShell_anoOverSigDano,
+ 'outerShell_completenessSpherical': self.outerShell_completenessSpherical,
+ 'outerShell_nTotalUniqueObservations': self.outerShell_nTotalUniqueObservations,
+ 'outerShell_rMerge': self.outerShell_rMerge,
+ 'outerShell_rPimWithinIPlusIMinus': self.outerShell_rPimWithinIPlusIMinus,
+ 'outerShell_anomalousCompletenessEllipsoidal': self.outerShell_anomalousCompletenessEllipsoidal,
+ 'outerShell_nTotalObservations': self.outerShell_nTotalObservations,
+ 'outerShell_completenessEllipsoidal': self.outerShell_completenessEllipsoidal,
+ 'outerShell_anomalousCompleteness': self.outerShell_anomalousCompleteness,
+ 'outerShell_anomalousMultiplicity': self.outerShell_anomalousMultiplicity,
+ 'outerShell_resolutionLimitHigh': self.outerShell_resolutionLimitHigh,
+ 'outerShell_completeness': self.outerShell_completeness,
+ 'outerShell_ccHalf': self.outerShell_ccHalf,
+ 'outerShell_rPimAllIPlusIMinus': self.outerShell_rPimAllIPlusIMinus,
+ 'outerShell_meanIOverSigI': self.outerShell_meanIOverSigI,
+ 'outerShell_anomalousCompletenessSpherical': self.outerShell_anomalousCompletenessSpherical,
+ 'outerShell_ccAnomalous': self.outerShell_ccAnomalous,
+ 'outerShell_outerShell_rMeasAllIPlusIMinus': self.outerShell_rMeasAllIPlusIMinus,
+
+ 'innerShell_multiplicity': self.innerShell_multiplicity,
+ 'innerShell_resolutionLimitLow': self.innerShell_resolutionLimitLow,
+ 'innerShell_rMeasWithinIPlusIMinus': self.innerShell_rMeasWithinIPlusIMinus,
+ 'innerShell_DanoOverSigDano': self.innerShell_DanoOverSigDano,
+ 'innerShell_completenessSpherical': self.innerShell_completenessSpherical,
+ 'innerShell_nTotalUniqueObservations': self.innerShell_nTotalUniqueObservations,
+ 'innerShell_rMerge': self.innerShell_rMerge,
+ 'innerShell_rPimWithinIPlusIMinus': self.innerShell_rPimWithinIPlusIMinus,
+ 'innerShell_anomalousCompletenessEllipsoidal': self.innerShell_anomalousCompletenessEllipsoidal,
+ 'innerShell_nTotalObservations': self.innerShell_nTotalObservations,
+ 'innerShell_completenessEllipsoidal': self.innerShell_completenessEllipsoidal,
+ 'innerShell_anomalousCompleteness': self.innerShell_anomalousCompleteness,
+ 'innerShell_anomalousMultiplicity': self.innerShell_anomalousMultiplicity,
+ 'innerShell_resolutionLimitHigh': self.innerShell_resolutionLimitHigh,
+ 'innerShell_completeness': self.innerShell_completeness,
+ 'innerShell_ccHalf': self.innerShell_ccHalf,
+ 'innerShell_rPimAllIPlusIMinus': self.innerShell_rPimAllIPlusIMinus,
+ 'innerShell_meanIOverSigI': self.innerShell_meanIOverSigI,
+ 'innerShell_anomalousCompletenessSpherical': self.innerShell_anomalousCompletenessSpherical,
+ 'innerShell_ccAnomalous': self.innerShell_ccAnomalous,
+ 'innerShell_rMeasAllIPlusIMinus': self.innerShell_rMeasAllIPlusIMinus,
+
'refinedCell_beta': self.refinedCell_beta,
- 'refinedCell_b': self.refinedCell_b,
- 'wavelength': self.wavelength,
- 'refinedCell_a': self.refinedCell_a,
- 'refinedCell_alpha': self.refinedCell_alpha,
- 'spaceGroup': self.spaceGroup,
- 'refinedCell_c': self.refinedCell_c,
- 'refinedCell_gamma': self.refinedCell_gamma,
+ 'refinedCell_b': self.refinedCell_beta,
+ 'wavelength': self.refinedCell_beta,
+ 'refinedCell_a': self.refinedCell_beta,
+ 'refinedCell_alpha': self.refinedCell_beta,
+ 'spaceGroup': self.refinedCell_beta,
+ 'refinedCell_c': self.refinedCell_beta,
+ 'refinedCell_gamma': self.refinedCell_beta,
+
+ 'datatype': self.datatype,
+ 'processingtype': self.processingtype,
+ 'gamma': self.gamma,
+ 'a': self.alpha,
+ 'b': self.b,
+ 'beta': self.beta,
+ 'c': self.c,
+
+ 'number': self.number,
+ 'LMRscore': self.LMRscore,
+ 'modelname': self.modelname,
+ 'selectedmodel': self.selectedmodel,
+ 'refinementprotocol': self.refinementprotocol,
+
},
}
diff --git a/dataproc/api/views/__pycache__/proc_input_view.cpython-38.pyc b/dataproc/api/views/__pycache__/proc_input_view.cpython-38.pyc
index 8c7c137b373b74a6c6c06d382f248222b26d9af1..9e164af07963cb0e7b768639a1b871cbf383f211 100644
Binary files a/dataproc/api/views/__pycache__/proc_input_view.cpython-38.pyc and b/dataproc/api/views/__pycache__/proc_input_view.cpython-38.pyc differ
diff --git a/dataproc/api/views/draft_view.py b/dataproc/api/views/draft_view.py
index b2f834a4e015da0e46ffc465041318b8144ea704..4cc5824eb72fd71f17234e1549edf4f8166ba22c 100644
--- a/dataproc/api/views/draft_view.py
+++ b/dataproc/api/views/draft_view.py
@@ -12,4 +12,5 @@
# # Activate logger
# logger=logging.getLogger('dataproc')
-# # logger.info('TEMPLATE')
\ No newline at end of file
+# # logger.info('TEMPLATE')
+
diff --git a/dataproc/api/views/proc_input_view.py b/dataproc/api/views/proc_input_view.py
index b0a641d044c77dab1513bc381c0451c6fc01c32c..44c53fecd5f3d8d73f17a956d136b9ae84a82452 100644
--- a/dataproc/api/views/proc_input_view.py
+++ b/dataproc/api/views/proc_input_view.py
@@ -41,27 +41,27 @@ def storeProcInput(request):
except :
return JsonResponse({"STATUS":"ERROR OCCURRED"}, safe=False)
-@csrf_exempt
-def storeParseGPhLPipedream(data):
+# @csrf_exempt
+# def storeParseGPhLPipedream(data):
- """
- Creates nodes for each # with relative properties
- """
+# """
+# Creates nodes for each # with relative properties
+# """
- try:
- gphl_pipedream=GPhLPipedream(command=data['command'],
- jsonversion=data['jsonversion'],
- runby=data['runby'],
- runfrom=data['runfrom'],
- jobid=data['jobid'],
- output=data['output'],
- version=data['version'])
- gphl_pipedream.save()
- return gphl_pipedream.serialize
+# try:
+# gphl_pipedream=GPhLPipedream(command=data['command'],
+# jsonversion=data['jsonversion'],
+# runby=data['runby'],
+# runfrom=data['runfrom'],
+# jobid=data['jobid'],
+# output=data['output'],
+# version=data['version'])
+# gphl_pipedream.save()
+# return gphl_pipedream.serialize
- except:
- print(sys.exc_info()[0])
- return ({"STATUS": "ERROR OCCURRED WHILE REGISTERING DATASET"})
+# except:
+# print(sys.exc_info()[0])
+# return ({"STATUS": "ERROR OCCURRED WHILE REGISTERING DATASET"})
@csrf_exempt
def storeParseReport(data):
@@ -77,7 +77,13 @@ def storeParseReport(data):
ligandsstatistics=data['ligandfitting']['ligands']['1']['validationstatistics']['ligandstatistics']['1']
molprobity=data['ligandfitting']['ligands']['1']['validationstatistics']['molprobity']
solutions=data['ligandfitting']['ligands']['1']['solutions']['1']
- postrefinement=data['ligandfitting']['ligands']['1']['postrefinement']['cycles']['2']
+
+ autoprocscaling=data['dataprocessing']['processingdata']['AutoProcscaling']
+ autoprocscalingstatistics=data['dataprocessing']['processingdata']['AutoProcScalingStatistics']
+ autoproc=data['dataprocessing']['processingdata']['AutoProc']
+ referencedata=data['dataprocessing']['referencedata']
+
+ # # postrefinement=data['ligandfitting']['ligands']['1']['postrefinement']['cycles']['2']
report=Report(command=GPhL_pipedream['command'],
jsonversion=GPhL_pipedream['jsonversion'],
@@ -122,19 +128,135 @@ def storeParseReport(data):
poorfit=solutions['poorfit'],
output=solutions['output'],
correlationcoefficient=solutions['correlationcoefficient'],
- rhofitscore=solutions['rhofitscore'])
-
- # WilsonB=postrefinement['WilsonB'],
- # Rfree=postrefinement['Rfree'],
- # MeanB=postrefinement['MeanB'],
- # type=postrefinement['type'],
- # step=postrefinement['step'],
- # RMSbonds=postrefinement['RMSbonds'],
- # RMSangles=postrefinement['RMSangles'],
- # R=postrefinement['R'],
- # WatersPresent=postrefinement['WatersPresent'],)
-
+ rhofitscore=solutions['rhofitscore'],
+
+ recordTimeStamp=autoprocscaling['recordTimeStamp'],
+ resolutionEllipsoidAxis13=autoprocscaling['resolutionEllipsoidAxis13'],
+ resolutionEllipsoidAxis33=autoprocscaling['resolutionEllipsoidAxis33'],
+ resolutionEllipsoidAxis23=autoprocscaling['resolutionEllipsoidAxis23'],
+ resolutionEllipsoidValue2=autoprocscaling['resolutionEllipsoidValue2'],
+ resolutionEllipsoidAxis21=autoprocscaling['resolutionEllipsoidAxis21'],
+ resolutionEllipsoidAxis31=autoprocscaling['resolutionEllipsoidAxis31'],
+ resolutionEllipsoidAxis22=autoprocscaling['resolutionEllipsoidAxis22'],
+ resolutionEllipsoidAxis32=autoprocscaling['resolutionEllipsoidAxis32'],
+ resolutionEllipsoidValue3=autoprocscaling['resolutionEllipsoidValue3'],
+ resolutionEllipsoidAxis12=autoprocscaling['resolutionEllipsoidAxis12'],
+ resolutionEllipsoidValue1=autoprocscaling['resolutionEllipsoidValue1'],
+ resolutionEllipsoidAxis11=autoprocscaling['resolutionEllipsoidAxis11'],
+
+ innerShell_multiplicity=autoprocscalingstatistics['innerShell']['multiplicity'],
+ innerShell_resolutionLimitLow=autoprocscalingstatistics['innerShell']['resolutionLimitLow'],
+ innerShell_rMeasWithinIPlusIMinus=autoprocscalingstatistics['innerShell']['rMeasWithinIPlusIMinus'],
+ innerShell_DanoOverSigDano=autoprocscalingstatistics['innerShell']['DanoOverSigDano'],
+ innerShell_completenessSpherical=autoprocscalingstatistics['innerShell']['completenessSpherical'],
+ innerShell_nTotalUniqueObservations=autoprocscalingstatistics['innerShell']['nTotalUniqueObservations'],
+ innerShell_rMerge=autoprocscalingstatistics['innerShell']['rMerge'],
+ innerShell_rPimWithinIPlusIMinus=autoprocscalingstatistics['innerShell']['rPimWithinIPlusIMinus'],
+ innerShell_anomalousCompletenessEllipsoidal=autoprocscalingstatistics['innerShell']['anomalousCompletenessEllipsoidal'],
+ innerShell_nTotalObservations=autoprocscalingstatistics['innerShell']['nTotalObservations'],
+ innerShell_completenessEllipsoidal=autoprocscalingstatistics['innerShell']['completenessEllipsoidal'],
+ innerShell_anomalousCompleteness=autoprocscalingstatistics['innerShell']['anomalousCompleteness'],
+ innerShell_anomalousMultiplicity=autoprocscalingstatistics['innerShell']['anomalousMultiplicity'],
+ innerShell_resolutionLimitHigh=autoprocscalingstatistics['innerShell']['resolutionLimitHigh'],
+ innerShell_completeness=autoprocscalingstatistics['innerShell']['completeness'],
+ innerShell_ccHalf=autoprocscalingstatistics['innerShell']['ccHalf'],
+ innerShell_rPimAllIPlusIMinus=autoprocscalingstatistics['innerShell']['rPimAllIPlusIMinus'],
+ innerShell_meanIOverSigI=autoprocscalingstatistics['innerShell']['meanIOverSigI'],
+ innerShell_anomalousCompletenessSpherical=autoprocscalingstatistics['innerShell']['anomalousCompletenessSpherical'],
+ innerShell_ccAnomalous=autoprocscalingstatistics['innerShell']['ccAnomalous'],
+ innerShell_rMeasAllIPlusIMinus=autoprocscalingstatistics['innerShell']['rMeasAllIPlusIMinus'],
+
+ outerShell_multiplicity=autoprocscalingstatistics['outerShell']['multiplicity'],
+ outerShell_resolutionLimitLow=autoprocscalingstatistics['outerShell']['resolutionLimitLow'],
+ outerShell_rMeasWithinIPlusIMinus=autoprocscalingstatistics['outerShell']['rMeasWithinIPlusIMinus'],
+ outerShell_DanoOverSigDano=autoprocscalingstatistics['outerShell']['DanoOverSigDano'],
+ outerShell_completenessSpherical=autoprocscalingstatistics['outerShell']['completenessSpherical'],
+ outerShell_nTotalUniqueObservations=autoprocscalingstatistics['outerShell']['nTotalUniqueObservations'],
+ outerShell_rMerge=autoprocscalingstatistics['outerShell']['rMerge'],
+ outerShell_rPimWithinIPlusIMinus=autoprocscalingstatistics['outerShell']['rPimWithinIPlusIMinus'],
+ outerShell_anomalousCompletenessEllipsoidal=autoprocscalingstatistics['outerShell']['anomalousCompletenessEllipsoidal'],
+ outerShell_nTotalObservations=autoprocscalingstatistics['outerShell']['nTotalObservations'],
+ outerShell_completenessEllipsoidal=autoprocscalingstatistics['outerShell']['completenessEllipsoidal'],
+ outerShell_anomalousCompleteness=autoprocscalingstatistics['outerShell']['anomalousCompleteness'],
+ outerShell_anomalousMultiplicity=autoprocscalingstatistics['outerShell']['anomalousMultiplicity'],
+ outerShell_resolutionLimitHigh=autoprocscalingstatistics['outerShell']['resolutionLimitHigh'],
+ outerShell_completeness=autoprocscalingstatistics['outerShell']['completeness'],
+ outerShell_ccHalf=autoprocscalingstatistics['outerShell']['ccHalf'],
+ outerShell_rPimAllIPlusIMinus=autoprocscalingstatistics['outerShell']['rPimAllIPlusIMinus'],
+ outerShell_meanIOverSigI=autoprocscalingstatistics['outerShell']['meanIOverSigI'],
+ outerShell_anomalousCompletenessSpherical=autoprocscalingstatistics['outerShell']['anomalousCompletenessSpherical'],
+ outerShell_ccAnomalous=autoprocscalingstatistics['outerShell']['ccAnomalous'],
+ outerShell_rMeasAllIPlusIMinus=autoprocscalingstatistics['outerShell']['rMeasAllIPlusIMinus'],
+
+ overall_multiplicity=autoprocscalingstatistics['overall']['multiplicity'],
+ overall_resolutionLimitLow=autoprocscalingstatistics['overall']['resolutionLimitLow'],
+ overall_rMeasWithinIPlusIMinus=autoprocscalingstatistics['overall']['rMeasWithinIPlusIMinus'],
+ overall_DanoOverSigDano=autoprocscalingstatistics['overall']['DanoOverSigDano'],
+ overall_completenessSpherical=autoprocscalingstatistics['overall']['completenessSpherical'],
+ overall_nTotalUniqueObservations=autoprocscalingstatistics['overall']['nTotalUniqueObservations'],
+ overall_rMerge=autoprocscalingstatistics['overall']['rMerge'],
+ overall_rPimWithinIPlusIMinus=autoprocscalingstatistics['overall']['rPimWithinIPlusIMinus'],
+ overall_anomalousCompletenessEllipsoidal=autoprocscalingstatistics['overall']['anomalousCompletenessEllipsoidal'],
+ overall_nTotalObservations=autoprocscalingstatistics['overall']['nTotalObservations'],
+ overall_completenessEllipsoidal=autoprocscalingstatistics['overall']['completenessEllipsoidal'],
+ overall_anomalousCompleteness=autoprocscalingstatistics['overall']['anomalousCompleteness'],
+ overall_anomalousMultiplicity=autoprocscalingstatistics['overall']['anomalousMultiplicity'],
+ overall_resolutionLimitHigh=autoprocscalingstatistics['overall']['resolutionLimitHigh'],
+ overall_completeness=autoprocscalingstatistics['overall']['completeness'],
+ overall_ccHalf=autoprocscalingstatistics['overall']['ccHalf'],
+ overall_rPimAllIPlusIMinus=autoprocscalingstatistics['overall']['rPimAllIPlusIMinus'],
+ overall_meanIOverSigI=autoprocscalingstatistics['overall']['meanIOverSigI'],
+ overall_anomalousCompletenessSpherical=autoprocscalingstatistics['overall']['anomalousCompletenessSpherical'],
+ overall_ccAnomalous=autoprocscalingstatistics['overall']['ccAnomalous'],
+ overall_rMeasAllIPlusIMinus=autoprocscalingstatistics['overall']['rMeasAllIPlusIMinus'],
+
+ datatype=data['dataprocessing']['datatype'],
+ processingtype=data['dataprocessing']['processingtype'],
+ symmetry=referencedata['symmetry'],
+ gamma=referencedata['cell']['gamma'],
+ a=referencedata['cell']['a'],
+ alpha=referencedata['cell']['alpha'],
+ b=referencedata['cell']['b'],
+ beta=referencedata['cell']['beta'],
+ c=referencedata['cell']['c'],
+
+ # refinedCell_beta=autoproc['refinedCell_beta'],
+ # refinedCell_b=autoproc['refinedCell_b'],
+ # wavelength=autoproc['wavelength'],
+ # refinedCell_a=autoproc['refinedCell_a'],
+ # refinedCell_alpha=autoproc['refinedCell_alpha'],
+ # spaceGroup=autoproc['spaceGroup'],
+ # refinedCell_c=autoproc['refinedCell_c'],
+ # refinedCell_gamma=autoproc['refinedCell_gamma'],
+
+ number=data['refinement']['models']['1']['number'],
+ LMRscore=data['refinement']['models']['1']['LMRscore'],
+ modelname=data['refinement']['models']['1']['modelname'],
+ selectedmodel=data['refinement']['selectedmodel'],
+ refinementprotocol=data['refinement']['refinementprotocol'])
+
+ # postrefinement_WilsonB=['WilsonB'],
+ # postrefinement_Rfree=['Rfree'],
+ # postrefinement_MeanB=['MeanB'],
+ # postrefinement_type=['type'],
+ # postrefinement_step=['step'],
+ # postrefinement_RMSbonds=['RMSbonds'],
+ # postrefinement_RMSangles=['RMSangles'],
+ # postrefinement_R=['R'],
+ # postrefinement_WatersPresent=['WatersPresent'],
+
+ # refinement_WilsonB=['WilsonB'],
+ # refinement_Rfree=['Rfree'],
+ # refinement_MeanB=['MeanB'],
+ # refinement_type=['type'],
+ # refinement_step=['step'],
+ # refinement_RMSbonds=['RMSbonds'],
+ # refinement_RMSangles=['RMSangles'],
+ # refinement_R=['R'],
+ # refinement_WatersPresent=['WatersPresent'],
+
report.save()
+ logger.info('SAVE')
return report.serialize
except: